实际FeCrAl为多晶结构,晶界作为缺陷阱,其附近的形成能与基体有所差异。通过分子动力学对比了4种不同的对称倾斜晶界附近的缺陷形成能分布,并计算晶界对缺陷的俘获强度。
The actual FeCrAl structure is polycrystalline, and the grain boundary acts as a trap, and the formation energy near it is different from that of the matrix. The distribution of defect formation energy near four symmetrical tilted grain boundaries was compared by molecular dynamics, and the trapping intensity of defect by grain boundaries was calculated.